CAS 95209-83-9 2-(2-Oxo-1,2-dihydropyrimidin-1-yl)acetic acid (HCID 1096409)

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Basic information

CAS: 95209-83-9
Standard SMILES: O=C(O)Cn1cccnc1=O
InChIKey: KBXHYBZGGLURJU-UHFFFAOYSA-N
Molecular formula: C6H6N2O3
Average molar mass: 154.12 g/mol
Monoisotopic mass: 154.03784206

Names & identifiers

Preferred name: 2-(2-Oxo-1,2-dihydropyrimidin-1-yl)acetic acid
IUPAC: 2-(2-oxopyrimidin-1-yl)acetic acid
English name: 1(2H)-Pyrimidineaceticacid,2-oxo-(9CI)
Molecular formula: C6H6N2O3
Molecular weight: 154.12

Names & synonyms

2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetic acidRefChem:454322874-971-195209-83-9(2-oxopyrimidin-1(2H)-yl)acetic acid2-(2-Oxopyrimidin-1(2H)-yl)acetic acid2-(2-oxopyrimidin-1-yl)acetic acidMFCD06011114(2-Oxo-1(2H)-pyrimidinyl)acetic acid(2-Oxo-2H-pyrimidin-1-yl)-acetic acid2-(2-oxohydropyrimidinyl)acetic acid[2-oxopyrimidin-1(2H)-yl]acetic acid

Show more names

1(2H)-Pyrimidineaceticacid,2-oxo-(9CI)(2-oxo-1(2H)-pyrimidinyl)acetic acid(SALTDATA: FREE)

1(2H)-Pyrimidineacetic acid, 2-oxo-SCHEMBL1155881DTXSID80360270KBXHYBZGGLURJU-UHFFFAOYSA-NALBB-005387SBB010342AKOS000147078SB56132

Database identifiers

CAS: 95209-83-9
PubChem CID: 1096409
DTXSID: DTXSID80360270
EC Number: 874-971-1

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 70 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 244

Physicochemical properties

form: solid
InChI: 1S/C6H6N2O3/c9-5(10)4-8-3-1-2-7-6(8)11/h1-3H,4H2,(H,9,10)
InChIKey: KBXHYBZGGLURJU-UHFFFAOYSA-N
SMILES: O=C(N=CC=C1)N1CC(O)=O
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P